9'-ethyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.01,6]tridecan]-5'-en-2'-one

• ChemBase ID: 185348
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: C123C(=NC4(NC1=O)CCCCC4)C(CN(C2)CC)CCC3
• Canonical SMILES: CCN1CC2CCCC3(C1)C2=NC1(NC3=O)CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-2-20-11-13-7-6-8-16(12-20)14(13)18-17(19-15(16)21)9-4-3-5-10-17/h13H,2-12H2,1H3,(H,19,21)
• InChIKey: ICFQVBLKMFUCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9'-ethyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one
• IUPAC Traditional name: 9'-ethyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0^1,^6]tridecan]-5'-en-2'-one

Database IDs

• PubChem SID: 164241258
• PubChem CID: 618900

CALCULATED PROPERTIES

• Acid pKa: 11.207383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4852216
• LogD (pH = 7.4): 1.1481109
• Log P: 2.6682947
• Molar Refractivity: 83.4918 cm^3
• Polarizability: 32.586308 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds